4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

C₂₃H₁₈N₄O₃ — CID 108823324

About 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108823324) has the molecular formula C₂₃H₁₈N₄O₃ and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
• PubChem CID: 108823324
• Molecular Formula: C₂₃H₁₈N₄O₃
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.14
• IUPAC Name: 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
• SMILES: N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H18N4O3/c24-14-17(22(28)27-21-8-6-16(7-9-21)23(29)30)15-25-18-10-12-20(13-11-18)26-19-4-2-1-3-5-19/h1-13,15,25-26H,(H,27,28)(H,29,30)/b17-15-
• InChIKey: XWYALOASSIVGIK-ICFOKQHNSA-N
• XLogP: 4.59
• TPSA: 114.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?

The IUPAC name of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108823324) is 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?

The InChIKey is XWYALOASSIVGIK-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H18N4O3/c24-14-17(22(28)27-21-8-6-16(7-9-21)23(29)30)15-25-18-10-12-20(13-11-18)26-19-4-2-1-3-5-19/h1-13,15,25-26H,(H,27,28)(H,29,30)/b17-15-.

What are the key properties of 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?

4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108823324 — identifiers, structure, computed properties (public domain)

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